4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C19H22ClFN2S — CID 90042580

IUPAC4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1CCCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)C1
InChIInChI=1S/C19H22ClFN2S/c20-18-9-8-17(24-18)15-11-19(23-10-4-5-13(21)12-23)22-16-7-3-1-2-6-14(15)16/h8-9,11,13H,1-7,10,12H2
InChIKeyNAAWGXAEDLDEPA-UHFFFAOYSA-N
MW364.92 g/mol
LogP5.67
Rot. Bonds2

About 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 90042580) has the molecular formula C19H22ClFN2S and a molecular weight of 364.92 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID90042580
Molecular FormulaC19H22ClFN2S
Molecular Weight364.92 g/mol
Exact Mass364.12
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1CCCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)C1
InChIInChI=1S/C19H22ClFN2S/c20-18-9-8-17(24-18)15-11-19(23-10-4-5-13(21)12-23)22-16-7-3-1-2-6-14(15)16/h8-9,11,13H,1-7,10,12H2
InChIKeyNAAWGXAEDLDEPA-UHFFFAOYSA-N
XLogP5.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.92
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 90042580) is 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC1CCCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)C1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is NAAWGXAEDLDEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2S/c20-18-9-8-17(24-18)15-11-19(23-10-4-5-13(21)12-23)22-16-7-3-1-2-6-14(15)16/h8-9,11,13H,1-7,10,12H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 364.92 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 90042580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).